One and two electron integrals over Cartesian Gaussian functions

Technical Report · Thu Jan 01 00:00:00 EST 1976

DOI:https://doi.org/10.2172/5184486· OSTI ID:5184486

McMurchie, L. E.; Davidson, E. R.

A formalism is developed which allows overlap, kinetic energy, potential energy and electron repulsion integrals over cartesian Gaussian functions to be expressed in a very compact form involving easily computed auxiliary functions. Similar formulas involving the same auxiliary functions are given for the common charge moments, electric-field operators, and spin-interaction operators. Recursion relations are given for the auxiliary functions which make possible the use of Gaussian functions of arbitrarily large angular momentum. An algorithm is described for the computation of electron repulsion integrals.

• Research Organization: Washington Univ., Seattle (USA). Dept. of Chemistry
• DOE Contract Number: W-7405-ENG-18
• OSTI ID: 5184486
• Report Number(s): UCRL-13791; TRN: 78-006261
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
ELECTRONIC STRUCTURE
MOLECULES
ANGULAR MOMENTUM
ELECTRIC CHARGES
ELECTRIC FIELDS
ELECTRIC MOMENTS
ELECTRONS
GAUSS FUNCTION
INTEGRALS
INTERACTIONS
KINETIC ENERGY
MATHEMATICAL OPERATORS
POTENTIAL ENERGY
SPIN
ELEMENTARY PARTICLES
ENERGY
FERMIONS
FUNCTIONS
LEPTONS
PARTICLE PROPERTIES
640305* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Theory- (-1987)